methyl 6-chloro-7-[4-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-3-[2-(2-methoxyethoxy)ethyl]-1-methylpyrazol-5-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate

C41H47ClFN5O6S — CID 162363584

About methyl 6-chloro-7-[4-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-3-[2-(2-methoxyethoxy)ethyl]-1-methylpyrazol-5-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate

methyl 6-chloro-7-[4-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-3-[2-(2-methoxyethoxy)ethyl]-1-methylpyrazol-5-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate (PubChem CID 162363584) has the molecular formula C41H47ClFN5O6S and a molecular weight of 792.37 g/mol. Its IUPAC name is methyl 6-chloro-7-[4-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-3-[2-(2-methoxyethoxy)ethyl]-1-methylpyrazol-5-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-chloro-7-[4-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-3-[2-(2-methoxyethoxy)ethyl]-1-methylpyrazol-5-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate
• PubChem CID: 162363584
• Molecular Formula: C41H47ClFN5O6S
• Molecular Weight: 792.37 g/mol
• Exact Mass: 791.29
• IUPAC Name: methyl 6-chloro-7-[4-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-3-[2-(2-methoxyethoxy)ethyl]-1-methylpyrazol-5-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate
• SMILES: COCCOCCc1nn(C)c(-c2c(Cl)ccc3c(CCCO)c(C(=O)OC)n(C)c23)c1CSCc1cc(CCc2cc(O)c3ccc(F)cc3c2)n(C)n1
• InChI: InChI=1S/C41H47ClFN5O6S/c1-46-38-32(31(7-6-15-49)40(46)41(51)53-5)12-13-34(42)37(38)39-33(35(45-48(39)3)14-16-54-18-17-52-4)24-55-23-28-22-29(47(2)44-28)10-8-25-19-26-21-27(43)9-11-30(26)36(50)20-25/h9,11-13,19-22,49-50H,6-8,10,14-18,23-24H2,1-5H3
• InChIKey: KKVWIEMSTNAWOC-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 125.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.37
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-7-[4-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-3-[2-(2-methoxyethoxy)ethyl]-1-methylpyrazol-5-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate?

The IUPAC name of methyl 6-chloro-7-[4-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-3-[2-(2-methoxyethoxy)ethyl]-1-methylpyrazol-5-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate (CID 162363584) is methyl 6-chloro-7-[4-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-3-[2-(2-methoxyethoxy)ethyl]-1-methylpyrazol-5-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate.

What is the SMILES notation for methyl 6-chloro-7-[4-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-3-[2-(2-methoxyethoxy)ethyl]-1-methylpyrazol-5-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate?

The canonical SMILES for methyl 6-chloro-7-[4-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-3-[2-(2-methoxyethoxy)ethyl]-1-methylpyrazol-5-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate is COCCOCCc1nn(C)c(-c2c(Cl)ccc3c(CCCO)c(C(=O)OC)n(C)c23)c1CSCc1cc(CCc2cc(O)c3ccc(F)cc3c2)n(C)n1.

What is the InChIKey of methyl 6-chloro-7-[4-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-3-[2-(2-methoxyethoxy)ethyl]-1-methylpyrazol-5-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate?

The InChIKey is KKVWIEMSTNAWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47ClFN5O6S/c1-46-38-32(31(7-6-15-49)40(46)41(51)53-5)12-13-34(42)37(38)39-33(35(45-48(39)3)14-16-54-18-17-52-4)24-55-23-28-22-29(47(2)44-28)10-8-25-19-26-21-27(43)9-11-30(26)36(50)20-25/h9,11-13,19-22,49-50H,6-8,10,14-18,23-24H2,1-5H3.

What are the key properties of methyl 6-chloro-7-[4-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-3-[2-(2-methoxyethoxy)ethyl]-1-methylpyrazol-5-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate?

methyl 6-chloro-7-[4-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-3-[2-(2-methoxyethoxy)ethyl]-1-methylpyrazol-5-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate has a molecular weight of 792.37 g/mol, XLogP of 7.10, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-chloro-7-[4-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-3-[2-(2-methoxyethoxy)ethyl]-1-methylpyrazol-5-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate is sourced from PubChem (CID 162363584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).